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High-pressure hP3 y...
High-pressure hP3 yttrium allotrope with CaHg2-type structure as a prototype of the hP3 rare-earth hydride series
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- Aslandukova, Alena (author)
- Univ Bayreuth, Germany
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- Aslandukov, Andrey (author)
- Univ Bayreuth, Germany; Univ Bayreuth, Germany
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- Laniel, Dominique (author)
- Univ Edinburgh, Scotland
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- Khandarkhaeva, Saiana (author)
- Univ Bayreuth, Germany
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- Steinle-Neumann, Gerd (author)
- Univ Bayreuth, Germany
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- Fedotenko, Timofey (author)
- Deutsch Elektronen Synchrotron DESY, Germany
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- Ovsyannikov, Sergey V. (author)
- Univ Bayreuth, Germany
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- Yin, Yuqing (author)
- Univ Bayreuth, Germany; Shandong Univ, Peoples R China
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- Akbar, Fariia Iasmin (author)
- Univ Bayreuth, Germany
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- Glazyrin, Konstantin (author)
- Deutsch Elektronen Synchrotron DESY, Germany
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- Hanfland, Michael (author)
- European Synchrotron Radiat Facil ESRF, France
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- Dubrovinsky, Leonid (author)
- Univ Bayreuth, Germany
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- Doubrovinckaia, Natalia, Gästprofessor (author)
- Linköpings universitet,Teoretisk Fysik,Tekniska fakulteten,Univ Bayreuth, Germany
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(creator_code:org_t)
- AMER PHYSICAL SOC, 2023
- 2023
- English.
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In: Physical Review B. - : AMER PHYSICAL SOC. - 2469-9950 .- 2469-9969. ; 107:1
- Related links:
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https://urn.kb.se/re...
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https://doi.org/10.1...
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Abstract
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- A high-pressure (HP) yttrium allotrope, hP3-Y (space group P6/mmm), was synthesized in a multi-anvil press at 20 GPa and 2000 K which is recoverable to ambient conditions. Its relative stability and electronic properties were investigated using density functional theory calculations. A hP3-Y derivative hydride, hP3-YHx, with a variable hydrogen content (x = 2.8, 3, 2.4), was synthesized in diamond anvil cells by the direct reaction of yttrium with paraffin oil, hydrogen gas, and ammonia borane upon laser heating to similar to 3000 K at 51, 45 and 38 GPa, respectively. Room-temperature decompression leads to gradual reduction and eventually the complete loss of hydrogen at ambient conditions. Isostructural hP3-NdHx and hP3-GdHx hydrides were synthesized from Nd and Gd metals and paraffin oil, suggesting that the hP3-Y structure type may be common for rare-earth elements. Our results expand the list of allotropes of trivalent lanthanides and their hydrides and suggest that they should be considered in the context of studies of HP behavior and properties of this broad class of materials.
Subject headings
- NATURVETENSKAP -- Fysik -- Den kondenserade materiens fysik (hsv//swe)
- NATURAL SCIENCES -- Physical Sciences -- Condensed Matter Physics (hsv//eng)
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- ref (subject category)
- art (subject category)
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Aslandukova, Ale ...
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Aslandukov, Andr ...
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Laniel, Dominiqu ...
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Khandarkhaeva, S ...
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Steinle-Neumann, ...
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Fedotenko, Timof ...
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Ovsyannikov, Ser ...
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Yin, Yuqing
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Akbar, Fariia Ia ...
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Glazyrin, Konsta ...
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Hanfland, Michae ...
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Dubrovinsky, Leo ...
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Doubrovinckaia, ...
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- NATURAL SCIENCES
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NATURAL SCIENCES
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and Physical Science ...
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and Condensed Matter ...
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Physical Review ...
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Linköping University